[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C21H18ClN3O7 — CID 45352576

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H18ClN3O7/c1-12(20(28)23-17-10-15(25(30)31)6-7-16(17)22)32-21(29)14-4-2-13(3-5-14)11-24-18(26)8-9-19(24)27/h2-7,10,12H,8-9,11H2,1H3,(H,23,28)
InChIKeyDZBDAEDAWUUVIM-UHFFFAOYSA-N
MW459.84 g/mol
LogP3.08
Rot. Bonds7

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 45352576) has the molecular formula C21H18ClN3O7 and a molecular weight of 459.84 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID45352576
Molecular FormulaC21H18ClN3O7
Molecular Weight459.84 g/mol
Exact Mass459.08
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H18ClN3O7/c1-12(20(28)23-17-10-15(25(30)31)6-7-16(17)22)32-21(29)14-4-2-13(3-5-14)11-24-18(26)8-9-19(24)27/h2-7,10,12H,8-9,11H2,1H3,(H,23,28)
InChIKeyDZBDAEDAWUUVIM-UHFFFAOYSA-N
XLogP3.08
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.84
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380391
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 18229686
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 55424748
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
CID 32975939
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2632962
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 46818787
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 55326412
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 5114611
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518670
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 45352576) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is CC(OC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is DZBDAEDAWUUVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O7/c1-12(20(28)23-17-10-15(25(30)31)6-7-16(17)22)32-21(29)14-4-2-13(3-5-14)11-24-18(26)8-9-19(24)27/h2-7,10,12H,8-9,11H2,1H3,(H,23,28).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 459.84 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 45352576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).